6-methyl-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene

C27H18N2 — CID 11314703

IUPAC6-methyl-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
SMILESCc1nc2ccc3c(-c4ccccc4)cc(-c4ccccc4)c4ccc(n1)c2c34
InChIInChI=1S/C27H18N2/c1-17-28-24-14-12-20-22(18-8-4-2-5-9-18)16-23(19-10-6-3-7-11-19)21-13-15-25(29-17)27(24)26(20)21/h2-16H,1H3
InChIKeyKIYSJEYAYVKPSV-UHFFFAOYSA-N
MW370.46 g/mol
LogP7.02
Rot. Bonds2

About 6-methyl-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene

6-methyl-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene (PubChem CID 11314703) has the molecular formula C27H18N2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 6-methyl-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene.

Molecular Properties

Compound Name6-methyl-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
PubChem CID11314703
Molecular FormulaC27H18N2
Molecular Weight370.46 g/mol
Exact Mass370.15
IUPAC Name6-methyl-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
SMILESCc1nc2ccc3c(-c4ccccc4)cc(-c4ccccc4)c4ccc(n1)c2c34
InChIInChI=1S/C27H18N2/c1-17-28-24-14-12-20-22(18-8-4-2-5-9-18)16-23(19-10-6-3-7-11-19)21-13-15-25(29-17)27(24)26(20)21/h2-16H,1H3
InChIKeyKIYSJEYAYVKPSV-UHFFFAOYSA-N
XLogP7.02
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
The IUPAC name of 6-methyl-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene (CID 11314703) is 6-methyl-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene.
What is the SMILES notation for 6-methyl-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
The canonical SMILES for 6-methyl-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene is Cc1nc2ccc3c(-c4ccccc4)cc(-c4ccccc4)c4ccc(n1)c2c34.
What is the InChIKey of 6-methyl-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
The InChIKey is KIYSJEYAYVKPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2/c1-17-28-24-14-12-20-22(18-8-4-2-5-9-18)16-23(19-10-6-3-7-11-19)21-13-15-25(29-17)27(24)26(20)21/h2-16H,1H3.
What are the key properties of 6-methyl-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
6-methyl-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene has a molecular weight of 370.46 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene is sourced from PubChem (CID 11314703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).